Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in the density functional. Since the application of a fully self-consistent self-interaction correction is highly demanding even for moderately large systems, we pursue a strategy of approximating the self-interaction corrected potential with a non-local, pseudopotential-like projector, first generated within the isolated atom and then updated during the self-consistent cycle in the crystal. This scheme, whose implementation is totally uncomplicated and particularly suited for the pseudopotental formalism, dramatically improves the LSDA results for a variety of compounds with a minimal increase of computing cost.
@article{arxiv.cond-mat/0303042,
title = {A self-interaction corrected pseudopotential scheme for magnetic and strongly-correlated systems},
author = {Alessio Filippetti and Nicola Spaldin},
journal= {arXiv preprint arXiv:cond-mat/0303042},
year = {2009}
}